4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C44H64N2O4 — CID 131967981

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 131967981) has the molecular formula C44H64N2O4 and a molecular weight of 685.01 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 131967981
• Molecular Formula: C44H64N2O4
• Molecular Weight: 685.01 g/mol
• Exact Mass: 684.49
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: C=C(C)C1CC[C@]2(NCCN3C4COCC3COC4)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)C12
• InChI: InChI=1S/C44H64N2O4/c1-28(2)33-14-19-44(45-22-23-46-31-24-49-26-32(46)27-50-25-31)21-20-42(6)35(38(33)44)12-13-37-41(5)17-15-34(29-8-10-30(11-9-29)39(47)48)40(3,4)36(41)16-18-43(37,42)7/h8-11,15,31-33,35-38,45H,1,12-14,16-27H2,2-7H3,(H,47,48)/t31?,32?,33?,35-,36+,37?,38?,41+,42-,43-,44+/m1/s1
• InChIKey: VIIRDFBGJMQBES-OJRIFWENSA-N
• XLogP: 8.48
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.01
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 131967981) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is C=C(C)C1CC[C@]2(NCCN3C4COCC3COC4)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)C12.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is VIIRDFBGJMQBES-OJRIFWENSA-N. The full InChI is InChI=1S/C44H64N2O4/c1-28(2)33-14-19-44(45-22-23-46-31-24-49-26-32(46)27-50-25-31)21-20-42(6)35(38(33)44)12-13-37-41(5)17-15-34(29-8-10-30(11-9-29)39(47)48)40(3,4)36(41)16-18-43(37,42)7/h8-11,15,31-33,35-38,45H,1,12-14,16-27H2,2-7H3,(H,47,48)/t31?,32?,33?,35-,36+,37?,38?,41+,42-,43-,44+/m1/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 685.01 g/mol, XLogP of 8.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 131967981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).